Materials Data on La2ZnGa2S6O by Materials Project

Abstract

La2ZnGa2S6O crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of La–S bond distances ranging from 3.01–3.12 Å. The La–O bond length is 2.59 Å. Zn2+ is bonded to four equivalent S2- atoms to form distorted ZnS4 tetrahedra that share corners with four equivalent GaS3O tetrahedra. All Zn–S bond lengths are 2.32 Å. Ga3+ is bonded to three S2- and one O2- atom to form distorted GaS3O tetrahedra that share a cornercorner with one GaS3O tetrahedra and corners with two equivalent ZnS4 tetrahedra. There are one shorter (2.24 Å) and two longer (2.27 Å) Ga–S bond lengths. The Ga–O bond length is 1.94 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La3+, one Zn2+, and one Ga3+ atom to form distorted SLa2ZnGa trigonal pyramids that share a cornercorner with one OLa2Ga2 tetrahedra, corners with five equivalent SLa3Ga tetrahedra, corners with eight equivalent SLa2ZnGa trigonal pyramids, an edgeedge with one SLa3Ga tetrahedra, an edgeedge with one OLa2Ga2 tetrahedra, and an edgeedge with one SLa2ZnGa trigonal pyramid. In the second S2- site, S2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted SLa3Ga tetrahedra that share corners with two equivalent OLa2Ga2 tetrahedra, corners with four equivalent SLa3Ga tetrahedra, corners with ten equivalent SLa2ZnGa trigonal pyramids, an edgeedge with one SLa3Ga tetrahedra, an edgeedge with one OLa2Ga2 tetrahedra, and edges with two equivalent SLa2ZnGa trigonal pyramids. O2- is bonded to two equivalent La3+ and two equivalent Ga3+ atoms to form OLa2Ga2 tetrahedra that share corners with four equivalent SLa3Ga tetrahedra, corners with four equivalent SLa2ZnGa trigonal pyramids, edges with two equivalent SLa3Ga tetrahedra, and edges with four equivalent SLa2ZnGa trigonal pyramids.